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Re: [ESPResSo-devel] mol available in pypresso?

From: Rudolf Weeber
Subject: Re: [ESPResSo-devel] mol available in pypresso?
Date: Sun, 12 Mar 2017 10:59:37 +0100
User-agent: Mutt/1.5.24 (2015-08-30)

Hi Ivan,
On Fri, Mar 10, 2017 at 05:13:04PM +0100, Ivan Cimrak wrote:
> We are busy writing python version of object-in-fluid here in Zilina and we
> have one question: does mol feature of part is available in pypresso? In the
> file particle_data.pyx, where the class  ParticleHandle is defined, there
> are parts of code for type, v, f, pos, etc, but there is non for mol. Is it
> intentional? Will there mol be available in near future?
So, in particle_data.pxd, in the ParticleProperties structure, mol_id is 
already defined.
To implement it, just take the code from the 
property type
in the ParticleHandle class in particle_data.pyx and modify it to access
mol_id rather than type. Let me know, if you need more specific help.

To teest it, you can extend the testsuite/python/
There is one line per scalar particle property to be tested in there.

Regards, Rudolf

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